Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …

First-principles calculations of NMR parameters in solids (including the chemical shift, the
quadrupolar interaction for nuclei with spin quantum number I> 1/2, and the indirect J …

We present a composite procedure for the quantum‐chemical computation of spin–spin‐
coupled 1H NMR spectra for general, flexible molecules in solution that is based on four …

The applications of multiscale quantum–classical (QM–MM) approaches have shown an
extraordinary expansion and diversification in the last couple of decades. A great proportion …

We propose a new approach for force field optimizations which aims at reproducing
dynamics characteristics using biomolecular MD simulations, in addition to improved …

The IMPRESSION (Intelligent Machine PREdiction of Shift and Scalar information Of Nuclei)
machine learning system provides an efficient and accurate method for the prediction of …

We present the first steps to extend the Green's function GW method and the Bethe–Salpeter
equation (BSE) to molecular response properties such as nuclear magnetic resonance …

The performance of 250 different computational protocols (combinations of density
functionals, basis sets and methods) was assessed on a set of 165 well-established …

The self-consistent and complex spin–orbit exact two-component (X2C) formalism for NMR
spin–spin coupling constants [J. Chem. Theory Comput. 17, 2021, 3874− 3994] is reduced …

The most recent results dealing with the computation of 13 C NMR chemical shifts in
chemistry (small molecules, saturated, unsaturated and aromatic compounds, heterocycles …